PubChemLite - Gonyautoxin 1 (C10H17N7O9S)

Structural Information

Molecular Formula

SMILES

C1[C@H](C([C@@]23N1C(=N)N([C@H]([C@@H]2N=C(N3)N)COC(=O)N)O)(O)O)OS(=O)(=O)O

InChI

InChI=1S/C10H17N7O9S/c11-6-14-5-3(2-25-8(13)18)17(21)7(12)16-1-4(26-27(22,23)24)10(19,20)9(5,16)15-6/h3-5,12,19-21H,1-2H2,(H2,13,18)(H3,11,14,15)(H,22,23,24)/t3-,4+,5-,9-/m0/s1

InChIKey

CETRDCWBMBILAL-XXKOCQOQSA-N

Compound name

[(3aS,4R,9R,10aS)-2-amino-5,10,10-trihydroxy-6-imino-9-sulfooxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	412.08812	178.7
[M+Na]+	434.07006	182.0
[M-H]-	410.07356	169.0
[M+NH4]+	429.11466	178.1
[M+K]+	450.04400	181.2
[M+H-H2O]+	394.07810	175.1
[M+HCOO]-	456.07904	180.9
[M+CH3COO]-	470.09469	217.6
[M+Na-2H]-	432.05551	183.8
[M]+	411.08029	183.6
[M]-	411.08139	183.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

412.08812

178.7

[M+Na]+

434.07006

182.0

[M-H]-

410.07356

169.0

[M+NH4]+

429.11466

178.1

[M+K]+

450.04400

181.2

[M+H-H2O]+

394.07810

175.1

[M+HCOO]-

456.07904

180.9

[M+CH3COO]-

470.09469

217.6

[M+Na-2H]-

432.05551

183.8

[M]+

411.08029

183.6

[M]-

411.08139

183.6

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Gonyautoxin 1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe